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ChemSpider 2D Image | 5-Methylbenzimidazo[2,1-a]phthalazin-10-amine | C15H12N4

5-Methylbenzimidazo[2,1-a]phthalazin-10-amine

  • Molecular FormulaC15H12N4
  • Average mass248.283 Da
  • Monoisotopic mass248.106201 Da
  • ChemSpider ID2244830

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5-Méthylbenzimidazo[2,1-a]phtalazin-10-amine [French] [ACD/IUPAC Name]
5-Methylbenzimidazo[2,1-a]phthalazin-10-amin [German] [ACD/IUPAC Name]
5-Methylbenzimidazo[2,1-a]phthalazin-10-amine [ACD/IUPAC Name]
Benzimidazo[2,1-a]phthalazin-10-amine, 5-methyl- [ACD/Index Name]
Benzo[4,5]imidazo[2,1-a]phthalazine, 10-amino-5-methyl-
5-methyl-7-hydrobenzimidazolo[2,1-a]phthalazine-10-ylamine
5-methylbenzimidazolo[2,1-a]phthalazin-10-amine
5-Methyl-benzo[4,5]imidazo[2,1-a]phthalazin-10-ylamine
727672-76-6 [RN]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3755/0159199 [DBID]
ZINC04622461 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.771
Molar Refractivity: 73.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 30.23
ACD/KOC (pH 5.5): 321.38
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 63.99
ACD/KOC (pH 7.4): 680.21
Polar Surface Area: 56 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 58.7±7.0 dyne/cm
Molar Volume: 176.2±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.22E-010  (Modified Grain method)
    Subcooled liquid VP: 5.32E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.983
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  830.05 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.262E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -11.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2070
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6413  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6104  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0852
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4815
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.09E-006 Pa (5.32E-008 mm Hg)
  Log Koa (Koawin est  ): 14.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.423 
       Octanol/air (Koa) model:  92 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1360 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4027
      Log Koc:  3.605 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.392 (BCF = 24.65)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.698E+010  hours   (1.124E+009 days)
    Half-Life from Model Lake : 2.943E+011  hours   (1.226E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2e-006          1.28         1000       
   Water     9.27            4.32e+003    1000       
   Soil      90.6            8.64e+003    1000       
   Sediment  0.133           3.89e+004    0          
     Persistence Time: 5.55e+003 hr




                    

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